[2-[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] 2-[[(2S)-2-[[4-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-(9-bicyclo[6.1.0]non-4-ynylmethoxycarbonylamino)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonylamino]-4-methylpentanoyl]amino]-2-methylpropanoate

C76H110F2N8O20 — CID 175738712

About [2-[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] 2-[[(2S)-2-[[4-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-(9-bicyclo[6.1.0]non-4-ynylmethoxycarbonylamino)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonylamino]-4-methylpentanoyl]amino]-2-methylpropanoate

[2-[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] 2-[[(2S)-2-[[4-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-(9-bicyclo[6.1.0]non-4-ynylmethoxycarbonylamino)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonylamino]-4-methylpentanoyl]amino]-2-methylpropanoate (PubChem CID 175738712) has the molecular formula C76H110F2N8O20 and a molecular weight of 1493.75 g/mol. Its IUPAC name is [2-[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] 2-[[(2S)-2-[[4-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-(9-bicyclo[6.1.0]non-4-ynylmethoxycarbonylamino)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonylamino]-4-methylpentanoyl]amino]-2-methylpropanoate.

Molecular Properties

• Compound Name: [2-[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] 2-[[(2S)-2-[[4-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-(9-bicyclo[6.1.0]non-4-ynylmethoxycarbonylamino)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonylamino]-4-methylpentanoyl]amino]-2-methylpropanoate
• PubChem CID: 175738712
• Molecular Formula: C76H110F2N8O20
• Molecular Weight: 1493.75 g/mol
• Exact Mass: 1492.78
• IUPAC Name: [2-[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] 2-[[(2S)-2-[[4-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-(9-bicyclo[6.1.0]non-4-ynylmethoxycarbonylamino)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonylamino]-4-methylpentanoyl]amino]-2-methylpropanoate
• SMILES: CCCC1O[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)COC(=O)C(C)(C)NC(=O)[C@H](CC(C)C)NC(=O)OCc2ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCOCCOCCOCCOCCNC(=O)OCC3C4CCC#CCCC43)C(C)C)cc2)O1
• InChI: InChI=1S/C76H110F2N8O20/c1-10-16-63-105-61-40-53-54-39-56(77)55-38-49(87)24-26-73(55,8)75(54,78)59(88)41-74(53,9)76(61,106-63)60(89)44-102-68(94)72(6,7)86-66(92)58(37-45(2)3)84-71(97)103-42-47-20-22-48(23-21-47)82-65(91)57(19-15-27-80-69(79)95)83-67(93)64(46(4)5)85-62(90)25-29-98-31-33-100-35-36-101-34-32-99-30-28-81-70(96)104-43-52-50-17-13-11-12-14-18-51(50)52/h20-24,26,38,45-46,50-54,56-59,61,63-64,88H,10,13-19,25,27-37,39-44H2,1-9H3,(H,81,96)(H,82,91)(H,83,93)(H,84,97)(H,85,90)(H,86,92)(H3,79,80,95)/t50?,51?,52?,53-,54-,56-,57-,58-,59-,61+,63?,64-,73-,74-,75-,76+/m0/s1
• InChIKey: ZIMYZVSIGCVEIM-KGMWPJKBSA-N
• XLogP: 6.18
• TPSA: 384.23 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 20
• Rotatable Bonds: 40
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1493.75
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] 2-[[(2S)-2-[[4-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-(9-bicyclo[6.1.0]non-4-ynylmethoxycarbonylamino)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonylamino]-4-methylpentanoyl]amino]-2-methylpropanoate?

The IUPAC name of [2-[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] 2-[[(2S)-2-[[4-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-(9-bicyclo[6.1.0]non-4-ynylmethoxycarbonylamino)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonylamino]-4-methylpentanoyl]amino]-2-methylpropanoate (CID 175738712) is [2-[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] 2-[[(2S)-2-[[4-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-(9-bicyclo[6.1.0]non-4-ynylmethoxycarbonylamino)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonylamino]-4-methylpentanoyl]amino]-2-methylpropanoate.

What is the SMILES notation for [2-[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] 2-[[(2S)-2-[[4-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-(9-bicyclo[6.1.0]non-4-ynylmethoxycarbonylamino)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonylamino]-4-methylpentanoyl]amino]-2-methylpropanoate?

The canonical SMILES for [2-[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] 2-[[(2S)-2-[[4-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-(9-bicyclo[6.1.0]non-4-ynylmethoxycarbonylamino)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonylamino]-4-methylpentanoyl]amino]-2-methylpropanoate is CCCC1O[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)COC(=O)C(C)(C)NC(=O)[C@H](CC(C)C)NC(=O)OCc2ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCOCCOCCOCCOCCNC(=O)OCC3C4CCC#CCCC43)C(C)C)cc2)O1.

What is the InChIKey of [2-[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] 2-[[(2S)-2-[[4-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-(9-bicyclo[6.1.0]non-4-ynylmethoxycarbonylamino)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonylamino]-4-methylpentanoyl]amino]-2-methylpropanoate?

The InChIKey is ZIMYZVSIGCVEIM-KGMWPJKBSA-N. The full InChI is InChI=1S/C76H110F2N8O20/c1-10-16-63-105-61-40-53-54-39-56(77)55-38-49(87)24-26-73(55,8)75(54,78)59(88)41-74(53,9)76(61,106-63)60(89)44-102-68(94)72(6,7)86-66(92)58(37-45(2)3)84-71(97)103-42-47-20-22-48(23-21-47)82-65(91)57(19-15-27-80-69(79)95)83-67(93)64(46(4)5)85-62(90)25-29-98-31-33-100-35-36-101-34-32-99-30-28-81-70(96)104-43-52-50-17-13-11-12-14-18-51(50)52/h20-24,26,38,45-46,50-54,56-59,61,63-64,88H,10,13-19,25,27-37,39-44H2,1-9H3,(H,81,96)(H,82,91)(H,83,93)(H,84,97)(H,85,90)(H,86,92)(H3,79,80,95)/t50?,51?,52?,53-,54-,56-,57-,58-,59-,61+,63?,64-,73-,74-,75-,76+/m0/s1.

What are the key properties of [2-[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] 2-[[(2S)-2-[[4-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-(9-bicyclo[6.1.0]non-4-ynylmethoxycarbonylamino)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonylamino]-4-methylpentanoyl]amino]-2-methylpropanoate?

[2-[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] 2-[[(2S)-2-[[4-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-(9-bicyclo[6.1.0]non-4-ynylmethoxycarbonylamino)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonylamino]-4-methylpentanoyl]amino]-2-methylpropanoate has a molecular weight of 1493.75 g/mol, XLogP of 6.18, 40 rotatable bonds, 9 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] 2-[[(2S)-2-[[4-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-(9-bicyclo[6.1.0]non-4-ynylmethoxycarbonylamino)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonylamino]-4-methylpentanoyl]amino]-2-methylpropanoate is sourced from PubChem (CID 175738712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).